Information card for entry 4034303

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1N2[C@@H]3[C@H](C1)CC[C@@H]3c1ccccc21.O=C1N2[C@H]3[C@@H](C1)CC[C@H]3c1ccccc21
• Title of publication: Palladium-Mediated Oxidative Annulation of δ-Indolyl-α,β-Unsaturated Compounds toward the Synthesis of Cyclopenta[ b]indoles and Heterogeneous Hydrogenation To Access Fused Indolines.
• Authors of publication: Capretz Agy, André; Rodrigues, Jr, Manoel T; Zeoly, Lucas A.; Simoni, Deborah A.; Coelho, Fernando
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5564 - 5581
• a: 8.584 ± 0.0006 Å
• b: 8.6172 ± 0.0006 Å
• c: 14.5365 ± 0.0011 Å
• α: 95.778 ± 0.002°
• β: 94.944 ± 0.002°
• γ: 110.914 ± 0.002°
• Cell volume: 990.66 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No